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Table 1 Comparison of visualization techniques of cheminformatics software supporting visualization

From: Scaffold Hunter: a comprehensive visual analytics framework for drug discovery

Technique

DataWarrior

CheS-Mapper

Scaffold Hunter

Plot

Yes

–

Yes

Dim. reduction

PCA, 2D-RBSa, SOM

PCA, MDS

MDS

Spreadsheet

Yes

–

Yes

Clustering

Hierarchical

WEKA/R methods

Hierarchical

Special features

2D-RBSa

3D space, web application

Scaffold concept, collaborative features, fast heuristic clustering [29]

  1. a2D rubber band scaling